CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04213 (4521)

Formula C₁₆H₂₄N₂O

MW 260.38

InChIKey HBTZVNKXMFGOOJ-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 4.0329

PSA 41.13

MR 78.7494

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.65242

PM7_Total_Energy_ev -2958.05878

PM7_Electronic_Energy_ev -21336.95466

PM7_Dipole_Debye 4.04253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.274

PM7_LUMO_Energy_ev 0.328

PM7_COSMO_Area_square_ang 316.83

PM7_COSMO_Volue_cubic_ang 353.94

PM7_Electron_Affinity_ev -0.328

PM7_Ionization_Energy_ev 9.274

PM7_Energy_Gap_ev 9.602

PM7_Global_Hardness_ev 4.801

PM7_Global_Softness_ev 0.20828993959591752

PM7_Chemical_Potential_ev -4.473

PM7_Electronigativity_ev 4.473

PM7_Back_Donation_Energy_ev -1.20025

PM7_Electrophilicity_ev 2.0837043324307434

OPENEYE_Name 1-cyclohexyl-3-(3-phenylpropyl)urea

SMILES c1ccc(cc1)CCCNC(=O)NC2CCCCC2

Canonical_SMILES O=C(NC1CCCCC1)NCCCc1ccccc1

InChI 1/C16H24N2O/c19-16(18-15-11-5-2-6-12-15)17-13-7-10-14-8-3-1-4-9-14/h1,3-4,8-9,15H,2,5-7,10-13H2,(H2,17,18,19)/f/h17-18H

InChI_3D 1S/C16H24N2O/c19-16(18-15-11-5-2-6-12-15)17-13-7-10-14-8-3-1-4-9-14/h1,3-4,8-9,15H,2,5-7,10-13H2,(H2,17,18,19)

AuxInfo 1/1/N:1,8,2,3,9,10,15,4,5,14,11,12,16,6,13,7,18,17,19/E:(3,4)(5,6)(8,9)(11,12)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;s11s12;s6;s14;s15;s7s13;s7s16;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,6.5104,0;-3.0655,10.2759,0;-2.0804,10.1032,0;-3.712,9.513,0;-1.7385,9.1579,0;-3.37,8.5677,0;-2.3816,8.3854,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-.866,7.5104,0;0,6.0104,0;-1.7321,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4977,10.5272,0;-2.894,10.7456,0;-2.0804,10.6032,0;-1.588,10.1895,0;-4.1457,9.2642,0;-4.0319,9.8973,0;-1.3055,9.4079,0;-1.4164,8.7755,0;-3.373,8.0677,0;-3.8628,8.4828,0;-2.5544,7.9162,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-.433,7.7604,0;.433,6.2604,0;

Duplicates DB04213

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04213.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04213.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04213.sdf

Formula	C₁₆H₂₄N₂O
MW	260.38
InChIKey	HBTZVNKXMFGOOJ-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	4.0329
PSA	41.13
MR	78.7494
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.65242
PM7_Total_Energy_ev	-2958.05878
PM7_Electronic_Energy_ev	-21336.95466
PM7_Dipole_Debye	4.04253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.274
PM7_LUMO_Energy_ev	0.328
PM7_COSMO_Area_square_ang	316.83
PM7_COSMO_Volue_cubic_ang	353.94
PM7_Electron_Affinity_ev	-0.328
PM7_Ionization_Energy_ev	9.274
PM7_Energy_Gap_ev	9.602
PM7_Global_Hardness_ev	4.801
PM7_Global_Softness_ev	0.20828993959591752
PM7_Chemical_Potential_ev	-4.473
PM7_Electronigativity_ev	4.473
PM7_Back_Donation_Energy_ev	-1.20025
PM7_Electrophilicity_ev	2.0837043324307434
OPENEYE_Name	1-cyclohexyl-3-(3-phenylpropyl)urea
SMILES	c1ccc(cc1)CCCNC(=O)NC2CCCCC2
Canonical_SMILES	O=C(NC1CCCCC1)NCCCc1ccccc1
InChI	1/C16H24N2O/c19-16(18-15-11-5-2-6-12-15)17-13-7-10-14-8-3-1-4-9-14/h1,3-4,8-9,15H,2,5-7,10-13H2,(H2,17,18,19)/f/h17-18H
InChI_3D	1S/C16H24N2O/c19-16(18-15-11-5-2-6-12-15)17-13-7-10-14-8-3-1-4-9-14/h1,3-4,8-9,15H,2,5-7,10-13H2,(H2,17,18,19)
AuxInfo	1/1/N:1,8,2,3,9,10,15,4,5,14,11,12,16,6,13,7,18,17,19/E:(3,4)(5,6)(8,9)(11,12)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;s11s12;s6;s14;s15;s7s13;s7s16;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,6.5104,0;-3.0655,10.2759,0;-2.0804,10.1032,0;-3.712,9.513,0;-1.7385,9.1579,0;-3.37,8.5677,0;-2.3816,8.3854,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-.866,7.5104,0;0,6.0104,0;-1.7321,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4977,10.5272,0;-2.894,10.7456,0;-2.0804,10.6032,0;-1.588,10.1895,0;-4.1457,9.2642,0;-4.0319,9.8973,0;-1.3055,9.4079,0;-1.4164,8.7755,0;-3.373,8.0677,0;-3.8628,8.4828,0;-2.5544,7.9162,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-.433,7.7604,0;.433,6.2604,0;
Duplicates	DB04213
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04213.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04213.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04213.sdf